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DOE OSTI · 1686436

Materials Data on CsCrI3 by Materials Project

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Abstract

CsCrI3 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CsCrI3 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded to seven I1- atoms to form a mixture of distorted edge and face-sharing CsI7 hexagonal pyramids. There are a spread of Cs–I bond distances ranging from 3.87–4.13 Å. Cr2+ is bonded in a linear geometry to two equivalent I1- atoms. Both Cr–I bond lengths are 2.66 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Cs1+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Cr2+ atoms.

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36 MATERIALS SCIENCECr-Cs-Icrystal structureCsCrI3

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2019-01-11. Materials Data on CsCrI3 by Materials Project. https://doi.org/10.17188/1686436

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